pyproject.toml

[build-system]
requires = ["flit_core >=3.2,<4"]
build-backend = "flit_core.buildapi"

[project]
name = "unique-uncertainty"
authors = [
	{name = "Raquel Rodriguez-Perez"},
	{name = "Jessica Lanini"},
	{name = "Minh Tam Davide Huynh"},
	{name = "Gaetano Scebba"},
]
readme = "README.md"
classifiers = [
	"Development Status :: 4 - Beta",
	"Intended Audience :: Developers",
	"Intended Audience :: Education",
	"Intended Audience :: Science/Research",
    "License :: OSI Approved :: BSD License",
    "Programming Language :: Python",
	"Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
	"Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3 :: Only",
	"Topic :: Scientific/Engineering",
	"Topic :: Scientific/Engineering :: Mathematics",
	"Topic :: Scientific/Engineering :: Artificial Intelligence",
	"Topic :: Software Development",
	"Topic :: Software Development :: Libraries",
	"Topic :: Software Development :: Libraries :: Python Modules",
]
version = "0.2.2"
license = {file="LICENSE.md"}
description = "UNIQUE is a Python package for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions."
requires-python = ">=3.8,<=3.12.1"
dependencies = [
	"colorcet>=3.0,<=3.0.1",
	"ipykernel>=6.29,<=6.29.2",
	"jinja2>=3.1,<=3.1.3",
	"matplotlib>=3.6,<=3.8.2",
	"numpy>=1.19,<=1.26.4",
	"pandas>=2.0,<=2.2.0",
	"pyarrow<=16.1.0",
	"pyyaml>=6.0,<=6.0.1",
	"rdkit==2023.09.1",
	"ruamel.yaml>=0.17",
	"scikit-learn>=1.3,<=1.4.0",
	"scipy>=1.10,<=1.12.0",
	"seaborn>=0.13,<=0.13.2",
	"shapely>=2.0,<=2.0.2",
	"statsmodels>=0.13.3,<=0.14.2",
	"tqdm>=4.65,<=4.66.2",
]

[project.urls]
Repository = "https://github.com/Novartis/UNIQUE"
Documentation = "https://opensource.nibr.com/UNIQUE"

[project.optional-dependencies]
dev = [
	"black==24.2.0",
    "flit>=3.2,<4",
	"genbadge>=1.1.1",
	"isort==5.13.2",
	"linkify-it-py==2.0.3",
	"myst-nb>=1.1.0",
	"myst-parser>=3,<=4",
	"nbconvert==7.16.0",
	"pre-commit==3.6.2",
	"pytest>=7.2",
	"pytest-cov>=4.1",
    "sphinx>=7.3.7",
    "sphinx-autoapi>=3.1.1",
	"sphinx-autodoc2>=0.5.0",
	"sphinx-book-theme>=1.1.2",
    "sphinx-copybutton==0.5.2",
	"sphinx-design>=0.5,<0.7",
	"tox>=3.27,<=4.12.1",
    "tox-conda>=0.10,<=0.10.2",
]

[tool.flit.module]
name = "unique"

[tool.black]
line-length = 88
target-version = ["py38", "py39", "py310", "py311", "py312"]

[tool.isort]
profile = "black"